5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran
C100H90Cl10F2N8O7S2 — CID 163995150
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran
SMILESCC1CNc2cc(Cl)ccc2O1.CC1Cc2cc(Cl)ccc2O1.COc1ccc2oc(C)cc2c1.C[C@@H]1CNc2cc(Cl)ccc2O1.C[C@H]1CNc2cc(Cl)ccc2O1.Cc1cc2cc(Cl)c(F)cc2o1.Cc1ccc2cc(Cl)ccc2c1.Cc1ccc2cc(Cl)ccc2n1.Cc1nc2cc(Cl)c(F)cc2s1.Cc1nc2cc(Cl)ccc2s1.Cc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C11H9Cl.C10H8ClN.C10H10O2.C9H6ClFO.3C9H10ClNO.C9H9ClO.C8H5ClFNS.C8H7ClN2.C8H6ClNS/c1-8-2-3-10-7-11(12)5-4-9(10)6-8;1-7-2-3-8-6-9(11)4-5-10(8)12-7;1-7-5-8-6-9(11-2)3-4-10(8)12-7;1-5-2-6-3-7(10)8(11)4-9(6)12-5;3*1-6-5-11-8-4-7(10)2-3-9(8)12-6;1-6-4-7-5-8(10)2-3-9(7)11-6;1-4-11-7-2-5(9)6(10)3-8(7)12-4;1-5-10-7-3-2-6(9)4-8(7)11-5;1-5-10-7-4-6(9)2-3-8(7)11-5/h2-7H,1H3;2-6H,1H3;3-6H,1-2H3;2-4H,1H3;3*2-4,6,11H,5H2,1H3;2-3,5-6H,4H2,1H3;2-3H,1H3;2-4H,1H3,(H,10,11);2-4H,1H3/t;;;;2*6-;;;;;/m....10...../s1
InChIKeyUEARJOGJEQYUFI-JHKLVCNWSA-N
MW1972.53 g/mol
LogP32.72
Rot. Bonds1
About 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran
5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran (PubChem CID 163995150) has the molecular formula C100H90Cl10F2N8O7S2 and a molecular weight of 1972.53 g/mol. Its IUPAC name is 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran.
Molecular Properties
| Compound Name | 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran |
|---|---|
| PubChem CID | 163995150 |
| Molecular Formula | C100H90Cl10F2N8O7S2 |
| Molecular Weight | 1972.53 g/mol |
| Exact Mass | 1966.32 |
| IUPAC Name | 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran |
| SMILES | CC1CNc2cc(Cl)ccc2O1.CC1Cc2cc(Cl)ccc2O1.COc1ccc2oc(C)cc2c1.C[C@@H]1CNc2cc(Cl)ccc2O1.C[C@H]1CNc2cc(Cl)ccc2O1.Cc1cc2cc(Cl)c(F)cc2o1.Cc1ccc2cc(Cl)ccc2c1.Cc1ccc2cc(Cl)ccc2n1.Cc1nc2cc(Cl)c(F)cc2s1.Cc1nc2cc(Cl)ccc2s1.Cc1nc2ccc(Cl)cc2[nH]1 |
| InChI | InChI=1S/C11H9Cl.C10H8ClN.C10H10O2.C9H6ClFO.3C9H10ClNO.C9H9ClO.C8H5ClFNS.C8H7ClN2.C8H6ClNS/c1-8-2-3-10-7-11(12)5-4-9(10)6-8;1-7-2-3-8-6-9(11)4-5-10(8)12-7;1-7-5-8-6-9(11-2)3-4-10(8)12-7;1-5-2-6-3-7(10)8(11)4-9(6)12-5;3*1-6-5-11-8-4-7(10)2-3-9(8)12-6;1-6-4-7-5-8(10)2-3-9(7)11-6;1-4-11-7-2-5(9)6(10)3-8(7)12-4;1-5-10-7-3-2-6(9)4-8(7)11-5;1-5-10-7-4-6(9)2-3-8(7)11-5/h2-7H,1H3;2-6H,1H3;3-6H,1-2H3;2-4H,1H3;3*2-4,6,11H,5H2,1H3;2-3,5-6H,4H2,1H3;2-3H,1H3;2-4H,1H3,(H,10,11);2-4H,1H3/t;;;;2*6-;;;;;/m....10...../s1 |
| InChIKey | UEARJOGJEQYUFI-JHKLVCNWSA-N |
| XLogP | 32.72 |
| TPSA | 175.87 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 129 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1972.53 |
| LogP ≤ 5 | 32.72 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran?
The IUPAC name of 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran (CID 163995150) is 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran.
What is the SMILES notation for 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran?
The canonical SMILES for 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran is CC1CNc2cc(Cl)ccc2O1.CC1Cc2cc(Cl)ccc2O1.COc1ccc2oc(C)cc2c1.C[C@@H]1CNc2cc(Cl)ccc2O1.C[C@H]1CNc2cc(Cl)ccc2O1.Cc1cc2cc(Cl)c(F)cc2o1.Cc1ccc2cc(Cl)ccc2c1.Cc1ccc2cc(Cl)ccc2n1.Cc1nc2cc(Cl)c(F)cc2s1.Cc1nc2cc(Cl)ccc2s1.Cc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran?
The InChIKey is UEARJOGJEQYUFI-JHKLVCNWSA-N. The full InChI is InChI=1S/C11H9Cl.C10H8ClN.C10H10O2.C9H6ClFO.3C9H10ClNO.C9H9ClO.C8H5ClFNS.C8H7ClN2.C8H6ClNS/c1-8-2-3-10-7-11(12)5-4-9(10)6-8;1-7-2-3-8-6-9(11)4-5-10(8)12-7;1-7-5-8-6-9(11-2)3-4-10(8)12-7;1-5-2-6-3-7(10)8(11)4-9(6)12-5;3*1-6-5-11-8-4-7(10)2-3-9(8)12-6;1-6-4-7-5-8(10)2-3-9(7)11-6;1-4-11-7-2-5(9)6(10)3-8(7)12-4;1-5-10-7-3-2-6(9)4-8(7)11-5;1-5-10-7-4-6(9)2-3-8(7)11-5/h2-7H,1H3;2-6H,1H3;3-6H,1-2H3;2-4H,1H3;3*2-4,6,11H,5H2,1H3;2-3,5-6H,4H2,1H3;2-3H,1H3;2-4H,1H3,(H,10,11);2-4H,1H3/t;;;;2*6-;;;;;/m....10...../s1.
What are the key properties of 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran?
5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran has a molecular weight of 1972.53 g/mol, XLogP of 32.72, 1 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-2-methyl-1-benzofuran;5-chloro-6-fluoro-2-methyl-1,3-benzothiazole;6-chloro-2-methyl-1H-benzimidazole;5-chloro-2-methyl-1,3-benzothiazole;5-chloro-2-methyl-2,3-dihydro-1-benzofuran;(2S)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;(2R)-6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine;2-chloro-6-methylnaphthalene;6-chloro-2-methylquinoline;5-methoxy-2-methyl-1-benzofuran is sourced from PubChem (CID 163995150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163995150 — identifiers, structure, computed properties (public domain)
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